(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine

C13H21NO2S — CID 139266968

IUPAC(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine
SMILESCCCSCC(COc1ccccc1)OCN
InChIInChI=1S/C13H21NO2S/c1-2-8-17-10-13(16-11-14)9-15-12-6-4-3-5-7-12/h3-7,13H,2,8-11,14H2,1H3
InChIKeyREQISMWVIXBFQY-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.51
Rot. Bonds9

About (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine

(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine (PubChem CID 139266968) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine.

Molecular Properties

Compound Name(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine
PubChem CID139266968
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine
SMILESCCCSCC(COc1ccccc1)OCN
InChIInChI=1S/C13H21NO2S/c1-2-8-17-10-13(16-11-14)9-15-12-6-4-3-5-7-12/h3-7,13H,2,8-11,14H2,1H3
InChIKeyREQISMWVIXBFQY-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine
CID 139267319
4-[(1-ethylsulfanyl-3-phenoxypropan-2-yl)oxymethyl]morpholine
CID 45378825
2-phenyl-3-propylsulfanylpropan-1-amine
CID 64535835
1-phenoxybutan-2-yl N-propylcarbamate
CID 143240308
ethoxybenzene chloride
CID 21193593
2-phosphorosooxybutoxybenzene
CID 175007950
1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224
bis(1-phenoxyundecan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 88718459
3-(1-phenoxypropan-2-yloxy)propan-1-amine
CID 117067435
2-ethoxy-4-phenoxybutan-1-amine
CID 63070117
3-methoxy-2-(2-phenoxyethoxy)propan-1-amine
CID 103227846
2-ethyl-2-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(1-phenoxy-3-phenylsulfanylpropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxybutan-1-ol
CID 142556990

Frequently Asked Questions

What is the IUPAC name of (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine?
The IUPAC name of (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine (CID 139266968) is (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine.
What is the SMILES notation for (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine?
The canonical SMILES for (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine is CCCSCC(COc1ccccc1)OCN.
What is the InChIKey of (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine?
The InChIKey is REQISMWVIXBFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-2-8-17-10-13(16-11-14)9-15-12-6-4-3-5-7-12/h3-7,13H,2,8-11,14H2,1H3.
What are the key properties of (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine?
(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine has a molecular weight of 255.38 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethanamine is sourced from PubChem (CID 139266968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).